3-imino-5-(trifluoromethoxy)isoindol-1-amine

C9H6F3N3O — CID 139770296

IUPAC3-imino-5-(trifluoromethoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)16-4-1-2-5-6(3-4)8(14)15-7(5)13/h1-3H,(H3,13,14,15)
InChIKeyIXJGJFJDGUKZQJ-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.63
Rot. Bonds1

About 3-imino-5-(trifluoromethoxy)isoindol-1-amine

3-imino-5-(trifluoromethoxy)isoindol-1-amine (PubChem CID 139770296) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 3-imino-5-(trifluoromethoxy)isoindol-1-amine.

Molecular Properties

Compound Name3-imino-5-(trifluoromethoxy)isoindol-1-amine
PubChem CID139770296
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name3-imino-5-(trifluoromethoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)16-4-1-2-5-6(3-4)8(14)15-7(5)13/h1-3H,(H3,13,14,15)
InChIKeyIXJGJFJDGUKZQJ-UHFFFAOYSA-N
XLogP1.63
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine
CID 18006514
3-iminoisoindol-1-amine
CID 139180243
3-imino-6-phenoxybenzo[f]isoindol-1-amine
CID 163406159
2-(2-fluoro-4-methylphenyl)-4-(trifluoromethoxy)aniline
CID 172676517
2-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethoxy)aniline
CID 172676520
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
2-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline
CID 172676543
1,2-dichloro-4-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119016186
4-(trifluoromethoxy)-2-trimethylsilyloxyaniline
CID 167735679

Frequently Asked Questions

What is the IUPAC name of 3-imino-5-(trifluoromethoxy)isoindol-1-amine?
The IUPAC name of 3-imino-5-(trifluoromethoxy)isoindol-1-amine (CID 139770296) is 3-imino-5-(trifluoromethoxy)isoindol-1-amine.
What is the SMILES notation for 3-imino-5-(trifluoromethoxy)isoindol-1-amine?
The canonical SMILES for 3-imino-5-(trifluoromethoxy)isoindol-1-amine is [H]/N=C1\N=C(N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 3-imino-5-(trifluoromethoxy)isoindol-1-amine?
The InChIKey is IXJGJFJDGUKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)16-4-1-2-5-6(3-4)8(14)15-7(5)13/h1-3H,(H3,13,14,15).
What are the key properties of 3-imino-5-(trifluoromethoxy)isoindol-1-amine?
3-imino-5-(trifluoromethoxy)isoindol-1-amine has a molecular weight of 229.16 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-(trifluoromethoxy)isoindol-1-amine is sourced from PubChem (CID 139770296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).